3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile

C18H17N3O — CID 82144754

IUPAC3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
SMILESCOc1ccc(Cc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C18H17N3O/c1-22-15-9-7-14(8-10-15)13-18-20-16-5-2-3-6-17(16)21(18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3
InChIKeyCDDHSSXTJDDIHF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile

3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile (PubChem CID 82144754) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
PubChem CID82144754
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
SMILESCOc1ccc(Cc2nc3ccccc3n2CCC#N)cc1
InChIInChI=1S/C18H17N3O/c1-22-15-9-7-14(8-10-15)13-18-20-16-5-2-3-6-17(16)21(18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3
InChIKeyCDDHSSXTJDDIHF-UHFFFAOYSA-N
XLogP3.55
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]hexan-1-ol
CID 177375660
2-[(4-methoxyphenyl)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879090
3-(2-propylbenzimidazol-1-yl)propanenitrile
CID 15259068
1-[2-(3,4-dimethylphenoxy)ethyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995937
2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
CID 39151397
2-[(4-methoxyphenyl)methyl]-1-(2-methylbutyl)benzimidazole
CID 3344843
1-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995895
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995940
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146243
1-[4-(2,4-dimethylphenoxy)butyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995939

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile (CID 82144754) is 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile is COc1ccc(Cc2nc3ccccc3n2CCC#N)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile?
The InChIKey is CDDHSSXTJDDIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-22-15-9-7-14(8-10-15)13-18-20-16-5-2-3-6-17(16)21(18)12-4-11-19/h2-3,5-10H,4,12-13H2,1H3.
What are the key properties of 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile?
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile has a molecular weight of 291.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 82144754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).